Molecule

ID:105885

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₈Cl₂N₁₀O₆
Molecular Mass
657.54932
Exact Mass
656.23528435
Charge
0
InChI
InChI=1S/C26H36N10O6.2ClH/c27-24(28)31-14-4-8-20(22(37)33-18-10-12-19(13-11-18)36(40)41)34-23(38)21(9-5-15-32-25(29)30)35-26(39)42-16-17-6-2-1-3-7-17;;/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,33,37)(H,34,38)(H,35,39)(H4,27,28,31)(H4,29,30,32);2*1H
InChIKey
HNIGITPTGZVJOP-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)NC(=O)OCc1ccccc1.Cl.Cl
Isomeric Smiles
Cl.Cl.NC(=N)NCCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.326161
H Acceptors
11
H Donor
9
LogD (pH = 5.5)
-4.229631
LogD (pH = 7.4)
-4.2217703
Log P
0.033419207
Molar Refractivity
175.9283
Polarizability
58.01073
Polar Surface Area
266.15
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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